Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\nh3_opt\nh3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity opt=tight scf=conver= 9 int=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- NH3 frequency analysis ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 H 0. 0.93718 -0.2782 H -0.81162 -0.46859 -0.2782 H 0.81162 -0.46859 -0.2782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7459 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7459 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7459 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8662 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119227 2 1 0 0.000000 0.937180 -0.278196 3 1 0 -0.811622 -0.468590 -0.278196 4 1 0 0.811622 -0.468590 -0.278196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017964 0.000000 3 H 1.017964 1.623244 0.000000 4 H 1.017964 1.623244 1.623244 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 293.7375928 293.7375913 190.3113538 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8946120514 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687230 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07986 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34643 2.34643 2.79255 2.95072 Alpha virt. eigenvalues -- 2.95072 3.19856 3.42897 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703097 0.337980 0.337980 0.337980 2 H 0.337980 0.487746 -0.032369 -0.032369 3 H 0.337980 -0.032369 0.487746 -0.032369 4 H 0.337980 -0.032369 -0.032369 0.487746 Mulliken charges: 1 1 N -0.717037 2 H 0.239012 3 H 0.239012 4 H 0.239012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7160 YYYY= -9.7160 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189461205140D+01 E-N=-1.556687810007D+02 KE= 5.604587617195D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000000243 0.000007263 2 1 0.000000000 0.000002261 -0.000002463 3 1 -0.000001745 -0.000001009 -0.000002400 4 1 0.000001745 -0.000001009 -0.000002400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007263 RMS 0.000002640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003050 RMS 0.000002199 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44664 R2 0.00000 0.44664 R3 0.00000 0.00000 0.44664 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00791 ITU= 0 Eigenvalues --- 0.06638 0.16000 0.16000 0.44664 0.44664 Eigenvalues --- 0.44664 RFO step: Lambda= 0.00000000D+00 EMin= 6.63807540D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92367 0.00000 0.00000 0.00001 0.00001 1.92368 R2 1.92367 0.00000 0.00000 0.00001 0.00001 1.92368 R3 1.92367 0.00000 0.00000 0.00001 0.00001 1.92368 A1 1.84561 0.00000 0.00000 -0.00001 -0.00001 1.84560 A2 1.84561 0.00000 0.00000 -0.00001 -0.00001 1.84560 A3 1.84561 0.00000 0.00000 -0.00001 -0.00001 1.84560 D1 -1.95243 0.00000 0.00000 0.00003 0.00003 -1.95241 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-7.959388D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7459 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7459 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7459 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119227 2 1 0 0.000000 0.937180 -0.278196 3 1 0 -0.811622 -0.468590 -0.278196 4 1 0 0.811622 -0.468590 -0.278196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017964 0.000000 3 H 1.017964 1.623244 0.000000 4 H 1.017964 1.623244 1.623244 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 293.7375928 293.7375913 190.3113538 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|H3N1|JCW311|27-F eb-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity opt=tight scf=conver=9 int=ultrafine||NH3 frequency analysis||0,1|N,0.,0.,0.1192 2679|H,0.,0.93718008,-0.27819585|H,-0.81162176,-0.46859004,-0.27819585 |H,0.81162176,-0.46859004,-0.27819585||Version=EM64W-G09RevD.01|HF=-56 .5577687|RMSD=7.492e-010|RMSF=2.640e-006|Dipole=0.,0.,-0.7264323|Quadr upole=0.6352906,0.6352905,-1.2705811,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1) ]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 17:52:19 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\nh3_opt\nh3_freq.chk" ---------------------- NH3 frequency analysis ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.11922679 H,0,0.,0.93718008,-0.27819585 H,0,-0.81162176,-0.46859004,-0.27819585 H,0,0.81162176,-0.46859004,-0.27819585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7459 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7459 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7459 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8662 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119227 2 1 0 0.000000 0.937180 -0.278196 3 1 0 -0.811622 -0.468590 -0.278196 4 1 0 0.811622 -0.468590 -0.278196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017964 0.000000 3 H 1.017964 1.623244 0.000000 4 H 1.017964 1.623244 1.623244 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 293.7375928 293.7375913 190.3113538 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8946120514 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\nh3_opt\nh3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577687230 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=969073. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.32D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.34D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 63 with 12 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07986 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34643 2.34643 2.79255 2.95072 Alpha virt. eigenvalues -- 2.95072 3.19856 3.42897 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703097 0.337980 0.337980 0.337980 2 H 0.337980 0.487746 -0.032369 -0.032369 3 H 0.337980 -0.032369 0.487746 -0.032369 4 H 0.337980 -0.032369 -0.032369 0.487746 Mulliken charges: 1 1 N -0.717037 2 H 0.239012 3 H 0.239012 4 H 0.239012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391106 2 H 0.130369 3 H 0.130368 4 H 0.130368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7160 YYYY= -9.7160 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189461205140D+01 E-N=-1.556687810007D+02 KE= 5.604587617195D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.067 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.116 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.7400 -8.7584 -7.6961 -0.0002 0.0003 0.0007 Low frequencies --- 1089.2623 1693.9134 1693.9171 Diagonal vibrational polarizability: 0.1277306 0.1277324 3.3014138 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 1089.2623 1693.9134 1693.9171 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8249 1.7995 1.7995 IR Inten -- 145.4518 13.5592 13.5591 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.07 0.00 -0.07 0.00 0.00 2 1 0.00 -0.21 -0.53 0.00 0.15 0.26 0.76 0.00 0.00 3 1 0.18 0.11 -0.53 0.39 -0.53 -0.13 0.08 -0.39 0.22 4 1 -0.18 0.11 -0.53 -0.39 -0.53 -0.13 0.08 0.39 -0.22 4 5 6 A A A Frequencies -- 3461.4217 3589.9776 3589.9958 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2515 8.2642 8.2643 IR Inten -- 1.0585 0.2692 0.2693 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 -0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 -0.47 -0.27 -0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 0.47 -0.27 -0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14406 6.14406 9.48310 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09716 14.09716 9.13349 Rotational constants (GHZ): 293.73759 293.73759 190.31135 Zero-point vibrational energy 90428.6 (Joules/Mol) 21.61296 (Kcal/Mol) Vibrational temperatures: 1567.20 2437.16 2437.17 4980.21 5165.17 (Kelvin) 5165.20 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038250 Thermal correction to Gibbs Free Energy= 0.016404 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285051D-07 -7.545077 -17.373182 Total V=0 0.198297D+09 8.297316 19.105276 Vib (Bot) 0.144585D-15 -15.839878 -36.472667 Vib (V=0) 0.100581D+01 0.002515 0.005791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713930D+02 1.853656 4.268200 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000000243 0.000007264 2 1 0.000000000 0.000002261 -0.000002463 3 1 -0.000001745 -0.000001009 -0.000002400 4 1 0.000001745 -0.000001009 -0.000002400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007264 RMS 0.000002640 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003050 RMS 0.000002199 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44953 R2 -0.00256 0.44954 R3 -0.00256 -0.00256 0.44954 A1 0.00870 0.00871 -0.00722 0.05337 A2 0.02140 -0.00143 0.02398 -0.04151 0.14021 A3 -0.00143 0.02140 0.02397 -0.04151 -0.02110 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14021 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04539 0.15059 0.15953 0.44972 0.45388 Eigenvalues --- 0.45408 Angle between quadratic step and forces= 46.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92367 0.00000 0.00000 0.00001 0.00001 1.92368 R2 1.92367 0.00000 0.00000 0.00001 0.00001 1.92368 R3 1.92367 0.00000 0.00000 0.00001 0.00001 1.92368 A1 1.84561 0.00000 0.00000 -0.00003 -0.00003 1.84559 A2 1.84561 0.00000 0.00000 -0.00003 -0.00003 1.84559 A3 1.84561 0.00000 0.00000 -0.00003 -0.00003 1.84559 D1 -1.95243 0.00000 0.00000 0.00005 0.00005 -1.95238 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000033 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-1.348536D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7459 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7459 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7459 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|H3N1|JCW311|27-F eb-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||NH3 frequency analysis||0,1|N,0.,0.,0.11922679|H,0.,0.937 18008,-0.27819585|H,-0.81162176,-0.46859004,-0.27819585|H,0.81162176,- 0.46859004,-0.27819585||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=0 .000e+000|RMSF=2.640e-006|ZeroPoint=0.0344424|Thermal=0.0373054|Dipole =0.,0.,-0.7264323|DipoleDeriv=-0.3088935,0.,0.,0.,-0.3088947,0.0000006 ,0.,0.0000016,-0.5555291,0.1613304,0.,0.,0.,0.0445996,0.0937709,0.,0.1 861247,0.1851766,0.0737816,-0.0505465,-0.0812085,-0.0505461,0.1321476, -0.0468858,-0.1611894,-0.0930632,0.1851762,0.0737816,0.0505465,0.08120 85,0.0505461,0.1321476,-0.0468858,0.1611894,-0.0930632,0.1851762|Polar =9.8261194,0.,9.826115,0.,0.0000049,6.0673049|PG=C03V [C3(N1),3SGV(H1) ]|NImag=0||0.63163074,0.,0.63163570,0.,-0.00000102,0.22809731,-0.06038 379,0.,0.,0.05982404,0.,-0.36069787,0.11895113,0.,0.39662214,0.,0.1785 7127,-0.07603144,0.,-0.14162543,0.07582381,-0.28562347,-0.13004525,-0. 10301267,0.00027988,0.00278257,-0.00242580,0.31242695,-0.13004520,-0.1 3546892,-0.05947506,-0.03437960,-0.01796213,-0.01847292,0.14584374,0.1 4402977,-0.15464516,-0.08928513,-0.07603293,0.01478521,0.01133715,0.00 010382,0.12264921,0.07081230,0.07582538,-0.28562347,0.13004525,0.10301 267,0.00027988,-0.00278257,0.00242580,-0.02708335,0.01858107,0.0172107 4,0.31242695,0.13004520,-0.13546892,-0.05947506,0.03437960,-0.01796213 ,-0.01847292,-0.01858107,0.00940128,0.00713567,-0.14584374,0.14402977, 0.15464516,-0.08928513,-0.07603293,-0.01478521,0.01133715,0.00010382,- 0.01721074,0.00713567,0.00010373,-0.12264921,0.07081230,0.07582538||0. ,0.00000024,-0.00000726,0.,-0.00000226,0.00000246,0.00000175,0.0000010 1,0.00000240,-0.00000175,0.00000101,0.00000240|||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 17:52:26 2014.